Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2

Poul Georg Moses, Jens Jørgen Mortensen, Bengt Lundqvist, Jens Kehlet Nørskov

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Abstract

Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis. The present density functional theory (DFT) study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van der Waals interactions are essential for binding energies on MoS2 surfaces and that DFT with a recently developed exchange-correlation functional (vdW-DF) accurately calculates the van der Waals energy. Values are calculated for the adsorption energies of butadiene, thiophene, benzothiophene, pyridine, quinoline, benzene, and naphthalene on the basal plane of MoS2, showing good agreement with available experimental data, and the equilibrium geometry is found as flat at a separation of about 3.5 A for all studied molecules. This adsorption is found to be due to mainly van der Waals interactions. Furthermore, the manifold of adsorption-energy values allows trend analyses to be made, and they are found to have a linear correlation with the number of main atoms.
Original languageEnglish
JournalJournal of Chemical Physics
Volume130
Issue number10
Pages (from-to)104709
ISSN0021-9606
DOIs
Publication statusPublished - 2009

Bibliographical note

Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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